N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide

C26H19F3N4O2 — CID 155213900

IUPACN-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
SMILESC[C@H](NC(=O)c1cnc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2[nH]cnc12
InChIInChI=1S/C26H19F3N4O2/c1-15(20-5-3-6-21-24(20)32-14-31-21)33-25(34)17-12-16-4-2-7-22(23(16)30-13-17)35-19-10-8-18(9-11-19)26(27,28)29/h2-15H,1H3,(H,31,32)(H,33,34)/t15-/m0/s1
InChIKeyYJPWGUVKTQOCAA-HNNXBMFYSA-N
MW476.46 g/mol
LogP6.41
Rot. Bonds5

About N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide

N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide (PubChem CID 155213900) has the molecular formula C26H19F3N4O2 and a molecular weight of 476.46 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
PubChem CID155213900
Molecular FormulaC26H19F3N4O2
Molecular Weight476.46 g/mol
Exact Mass476.15
IUPAC NameN-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
SMILESC[C@H](NC(=O)c1cnc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2[nH]cnc12
InChIInChI=1S/C26H19F3N4O2/c1-15(20-5-3-6-21-24(20)32-14-31-21)33-25(34)17-12-16-4-2-7-22(23(16)30-13-17)35-19-10-8-18(9-11-19)26(27,28)29/h2-15H,1H3,(H,31,32)(H,33,34)/t15-/m0/s1
InChIKeyYJPWGUVKTQOCAA-HNNXBMFYSA-N
XLogP6.41
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide (CID 155213900) is N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide is C[C@H](NC(=O)c1cnc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2[nH]cnc12.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The InChIKey is YJPWGUVKTQOCAA-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H19F3N4O2/c1-15(20-5-3-6-21-24(20)32-14-31-21)33-25(34)17-12-16-4-2-7-22(23(16)30-13-17)35-19-10-8-18(9-11-19)26(27,28)29/h2-15H,1H3,(H,31,32)(H,33,34)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide has a molecular weight of 476.46 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide is sourced from PubChem (CID 155213900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).